3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

C13H19N3O3S — CID 43359445

IUPAC3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nn(C)c(C)c1CCC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-8-10(9(2)15(3)14-8)4-5-12(17)16-7-20-6-11(16)13(18)19/h11H,4-7H2,1-3H3,(H,18,19)
InChIKeyOZPBYDKKBPJKHC-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.96
Rot. Bonds4

About 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359445) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359445
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nn(C)c(C)c1CCC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-8-10(9(2)15(3)14-8)4-5-12(17)16-7-20-6-11(16)13(18)19/h11H,4-7H2,1-3H3,(H,18,19)
InChIKeyOZPBYDKKBPJKHC-UHFFFAOYSA-N
XLogP0.96
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate
CID 71874626
(4R)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 28742709
3-Methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 43170407
2-[3-(1,3,5-Trimethylpyrazol-4-yl)propanoylamino]acetic acid
CID 43170556
2-[3-(1,3,5-Trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 43170846
1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-2-carboxylic acid
CID 43171071
3-(1,3,5-Trimethylpyrazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43208990
4-Methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 43353463
1-[3-(1,3,5-Trimethylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43355631
2-[Methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 43356307
3-[2-(1,3,5-Trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359444
4-[Methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 43360092

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359445) is 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is Cc1nn(C)c(C)c1CCC(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OZPBYDKKBPJKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8-10(9(2)15(3)14-8)4-5-12(17)16-7-20-6-11(16)13(18)19/h11H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).